21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene

C39H29N — CID 134509799

About 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene

21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene (PubChem CID 134509799) has the molecular formula C39H29N and a molecular weight of 511.67 g/mol. Its IUPAC name is 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 134509799
• Molecular Formula: C39H29N
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.23
• IUPAC Name: 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC1(C)c2cc(-c3ccccc3)ccc2N2c3ccccc3-c3ccccc3-c3cc(-c4ccccc4)cc1c32
• InChI: InChI=1S/C39H29N/c1-39(2)34-24-28(26-13-5-3-6-14-26)21-22-37(34)40-36-20-12-11-19-32(36)30-17-9-10-18-31(30)33-23-29(25-35(39)38(33)40)27-15-7-4-8-16-27/h3-25H,1-2H3
• InChIKey: AKUVSKRBUVTIOR-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene (CID 134509799) is 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene is CC1(C)c2cc(-c3ccccc3)ccc2N2c3ccccc3-c3ccccc3-c3cc(-c4ccccc4)cc1c32.

What is the InChIKey of 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is AKUVSKRBUVTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N/c1-39(2)34-24-28(26-13-5-3-6-14-26)21-22-37(34)40-36-20-12-11-19-32(36)30-17-9-10-18-31(30)33-23-29(25-35(39)38(33)40)27-15-7-4-8-16-27/h3-25H,1-2H3.

What are the key properties of 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 511.67 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 134509799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).